CID 11710

3-methyl-3-heptanol

Structural Information

Molecular Formula

C₈H₁₈O

SMILES

CCCCC(C)(CC)O

InChI

InChI=1S/C8H18O/c1-4-6-7-8(3,9)5-2/h9H,4-7H2,1-3H3

InChIKey

PQOSNJHBSNZITJ-UHFFFAOYSA-N

Compound name

3-methylheptan-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2213
Patents: 130.13577 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	131.14305	130.5
[M+Na]+	153.12499	140.5
[M+NH4]+	148.16959	138.5
[M+K]+	169.09893	135.1
[M-H]-	129.12849	129.5
[M+Na-2H]-	151.11044	134.1
[M]+	130.13522	131.6
[M]-	130.13632	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe